methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate

C39H50ClN3O5S — CID 67849694

IUPACmethyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
SMILESCCCCc1nc(Cl)c(C=C(CC2CCCCC2)C(=O)OC)n1Cc1ccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2)C2CCCC2)cc1
InChIInChI=1S/C39H50ClN3O5S/c1-4-5-15-35-41-37(40)34(25-32(39(45)48-3)24-28-11-7-6-8-12-28)43(35)26-29-18-20-31(21-19-29)36(30-13-9-10-14-30)38(44)42-49(46,47)33-22-16-27(2)17-23-33/h16-23,25,28,30,36H,4-15,24,26H2,1-3H3,(H,42,44)
InChIKeyYEBXKCVBXBOWFV-UHFFFAOYSA-N
MW708.37 g/mol
LogP8.54
Rot. Bonds14

About methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate

methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate (PubChem CID 67849694) has the molecular formula C39H50ClN3O5S and a molecular weight of 708.37 g/mol. Its IUPAC name is methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
PubChem CID67849694
Molecular FormulaC39H50ClN3O5S
Molecular Weight708.37 g/mol
Exact Mass707.32
IUPAC Namemethyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
SMILESCCCCc1nc(Cl)c(C=C(CC2CCCCC2)C(=O)OC)n1Cc1ccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2)C2CCCC2)cc1
InChIInChI=1S/C39H50ClN3O5S/c1-4-5-15-35-41-37(40)34(25-32(39(45)48-3)24-28-11-7-6-8-12-28)43(35)26-29-18-20-31(21-19-29)36(30-13-9-10-14-30)38(44)42-49(46,47)33-22-16-27(2)17-23-33/h16-23,25,28,30,36H,4-15,24,26H2,1-3H3,(H,42,44)
InChIKeyYEBXKCVBXBOWFV-UHFFFAOYSA-N
XLogP8.54
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.37
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate with MolForge

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Related Compounds

methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
CID 67878760
2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 19072532
tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate
CID 19072530
methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate
CID 54481424
3-[[4-(2-amino-1-cyclopentylethyl)phenyl]methyl]-2-butyl-5-methylimidazol-4-ol
CID 67785073
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid
CID 66563091
2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde
CID 170566260
(2S)-2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]acetamide
CID 10118385
2-[4-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methyl-N-(4-methylphenyl)sulfonylbutanamide
CID 15231327
2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54070946
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?
The IUPAC name of methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate (CID 67849694) is methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?
The canonical SMILES for methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate is CCCCc1nc(Cl)c(C=C(CC2CCCCC2)C(=O)OC)n1Cc1ccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2)C2CCCC2)cc1.
What is the InChIKey of methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?
The InChIKey is YEBXKCVBXBOWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN3O5S/c1-4-5-15-35-41-37(40)34(25-32(39(45)48-3)24-28-11-7-6-8-12-28)43(35)26-29-18-20-31(21-19-29)36(30-13-9-10-14-30)38(44)42-49(46,47)33-22-16-27(2)17-23-33/h16-23,25,28,30,36H,4-15,24,26H2,1-3H3,(H,42,44).
What are the key properties of methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?
methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate has a molecular weight of 708.37 g/mol, XLogP of 8.54, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate is sourced from PubChem (CID 67849694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).